Supramolecularhttp://supramolecular.org/blog/2017-07-07T10:59:59+00:00Nobel Laureate Sir Fraser Stoddart becomes a Patron of Open Data Fit and Supramolecular.org2017-07-07T10:59:59+00:00adminhttp://supramolecular.org/blog/author/admin/http://supramolecular.org/blog/nobel-laureate-sir-fraser-stoddart-becomes-a-patron-of-open-data-fit-and-supramolecularorg-2/<p>It is our great priviledge to announce that <a href="http://stoddart.northwestern.edu/">Sir Fraser Stoddart</a>, 2016 <a href="http://www.nobelprize.org/nobel_prizes/chemistry/laureates/2016/">Nobel Laureate in Chemistry</a>, has kindly agreed to become officially a <strong>Patron of the Open Data Fit Project</strong> (<a href="http://opendatafit.org/">opendatafit.org</a>) and the website <a href="http://supramolecular.org/">supramolecular.org</a>. In doing so he expressed his strong support for the mission of the project:</p>
<p>...to provide the global research community with Open Access tools and information to collect, fit (model) and store data relating to scientific experiments, particularly in fields relating to biomedical research, chemistry and bio-nano science and technology.</p>
<p>In taking on this role Sir Stoddart also said that "I cannot emphasize strongly enough the need for the Scientific Community to be able to access research data and quality data analysis tools in a transparent fashion." For full details you can read his <a href="http://supramolecular.org/static/media/uploads/frasersupportletter.pdf">letter here</a>.</p>
<p>The Open Data Fit and Supramolecular <a href="http://supramolecular.org/about-us/the-team/">Team</a> is immersily grateful and proud to have the support of Sir Fraser and we are confident that this will accellate our work towards expanding the capabilities and reach of this project.</p>
<p>We thank Sir. Fraser Stoddart for the support!</p>
<p><img alt="" height="225" src="http://supramolecular.org/static/media/uploads/.thumbnails/cache.053315.j._stoddart.jpg/cache.053315.j._stoddart-175x225.jpg" width="175"/></p>
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<p> </p>Save data only option now included!2016-03-06T04:06:28+00:00Pall Thordarsonhttp://supramolecular.org/blog/author/Palli/http://supramolecular.org/blog/save-data-only-option-now-included/<p>We have now introduced a "save only" option in <a href="http://app.supramolecular.org/bindfit/">BindFit.</a> Simply select the "save data only" options (NMR or UV) towards the bottom. You do need to make sure your input data is formatted correctly (first raw headers, column 1 - host conc, column 2 - guest con and column 3-end measured values). Once you uploaded you data you get straight to the "save" option for the database and you get the opportunity to add additional information (meta data) to your input data before saving it to our database and getting an unique URL's.</p>
<p>Why would anyone want to do this you may ask? We had severval requests for this option as it allows people to archive their data using our database even if they haven't used our website to fit the data. This might include historial data that had already been proceesed with other software packages or cases where you had to use a different program / equilibria that is currently not available on our site. The benefit for you in that situation is that you can still submit unique URL's with your datasets with your publications so that everyone has access to your raw data after publication in the spirit of the Open Access movement and for the benefit of the reviewers.</p>Ideas and suggestions2016-03-05T22:04:19+00:00Pall Thordarsonhttp://supramolecular.org/blog/author/Palli/http://supramolecular.org/blog/ideas-and-suggestions/<p>Got any new ideas or suggestions for us? Please don't hesitate to contact us by email to <a href="mailto:palli@opendatafit.org">Palli at opendatafit</a></p>Experimental blog2016-03-05T22:02:47+00:00Pall Thordarsonhttp://supramolecular.org/blog/author/Palli/http://supramolecular.org/blog/experimental-blog/<p>This is our experimental blog - a blog for all of us to post how-to articles, experimental tips, questions and concerns regarding supramolecular chemistry experiments with focus on titration experiments. Email us <a href="mailto:palli@opendatafit.org">here</a> if have some suggestions (n.b. we have closed this for comments due to spamming)</p>Introducing error estimations!2016-02-12T02:16:30+00:00adminhttp://supramolecular.org/blog/author/admin/http://supramolecular.org/blog/introducing-error-estimations/<p>A lot of people asked and now it is here - error estimations on binding constants is now inbuild into our calculators!</p>
<p>This is the so-called "asymptotic error" at the 95% Confidence Interval level. Please see P. Thordarson, <em>Chem. Soc. Rev.</em>, <strong>2011</strong>, <em>40</em>, 1305-1323 – <a href="http://dx.doi.org/10.1039/C0CS00062K">Link</a> for further information about the asymptotic error and some of its limitation. The method used in our program uses the approached detailed by R. de Levie, <em>J. Chem. Edu.</em>, <strong>1999</strong>, <em>76</em>, 1594-1598 - see <a href="http://dx.doi.org/10.1021/ed076p1594">link</a> here.</p>
<p>We also intent to include a Monte Carlo based estimation of this uncertainty in the near future.</p>Contact us for support2016-01-28T06:44:48+00:00adminhttp://supramolecular.org/blog/author/admin/http://supramolecular.org/blog/contact-us-for-support/<p>If you have any questions or problems to report, please email us <a href="mailto:bugs@opendatafit.org">here</a> we will get back to you at the first available opportunity.</p>New look website for Supramolecular.org is now live!2016-01-28T06:44:08+00:00adminhttp://supramolecular.org/blog/author/admin/http://supramolecular.org/blog/new-look-website-for-supramolecularorg-is-now-live/<p>We have now completed our move of the supramolecular.org website to the new look that is build around our python-based calculators. Enjoy all the new features, particularly our storage or database option. Do let us know if you spot any issues with our new site. We will also be posting more information about our new features and how to use this website over the next little values.</p>